1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine

C28H28N2O2S — CID 10575787

IUPAC1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3c(CN(C)C)ccc32)cc1
InChIInChI=1S/C28H28N2O2S/c1-29(2)19-22-13-18-27-28(20-9-14-23(31-3)15-10-20,21-11-16-24(32-4)17-12-21)33-26-8-6-5-7-25(26)30(22)27/h5-18H,19H2,1-4H3
InChIKeyYQLDCIAVYIBEQO-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.95
Rot. Bonds6

About 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine

1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine (PubChem CID 10575787) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
PubChem CID10575787
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3c(CN(C)C)ccc32)cc1
InChIInChI=1S/C28H28N2O2S/c1-29(2)19-22-13-18-27-28(20-9-14-23(31-3)15-10-20,21-11-16-24(32-4)17-12-21)33-26-8-6-5-7-25(26)30(22)27/h5-18H,19H2,1-4H3
InChIKeyYQLDCIAVYIBEQO-UHFFFAOYSA-N
XLogP5.95
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine (CID 10575787) is 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine is COc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3c(CN(C)C)ccc32)cc1.
What is the InChIKey of 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is YQLDCIAVYIBEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-29(2)19-22-13-18-27-28(20-9-14-23(31-3)15-10-20,21-11-16-24(32-4)17-12-21)33-26-8-6-5-7-25(26)30(22)27/h5-18H,19H2,1-4H3.
What are the key properties of 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 456.61 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 10575787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).